2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C15H16FNO2 — CID 91044740

IUPAC2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1ccc(-n2c(O)c3c(c2O)CCCC3)cc1F
InChIInChI=1S/C15H16FNO2/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,18-19H,2-5H2,1H3
InChIKeyMAQDKJLTLKEECL-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.21
Rot. Bonds1

About 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91044740) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91044740
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1ccc(-n2c(O)c3c(c2O)CCCC3)cc1F
InChIInChI=1S/C15H16FNO2/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,18-19H,2-5H2,1H3
InChIKeyMAQDKJLTLKEECL-UHFFFAOYSA-N
XLogP3.21
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91044740) is 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is Cc1ccc(-n2c(O)c3c(c2O)CCCC3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is MAQDKJLTLKEECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,18-19H,2-5H2,1H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 261.30 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91044740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).